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	hartrees
Energy at 0K	-195.321683
Energy at 298.15K	-195.329223
Nuclear repulsion energy	154.643545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3226	3130	13.84
2	A	3145	3052	4.39
3	A	3133	3040	3.28
4	A	3012	2923	20.38
5	A	1708	1658	1.15
6	A	1452	1409	5.39
7	A	1433	1391	0.85
8	A	1314	1275	0.17
9	A	1250	1213	0.07
10	A	1079	1047	3.42
11	A	1015	985	11.04
12	A	955	927	43.46
13	A	910	883	2.82
14	A	678	658	11.42
15	A	374	363	0.54
16	A	298	290	0.16
17	A	90	87	0.01
18	A	3226	3130	17.02
19	A	3144	3051	9.85
20	A	3133	3040	22.89
21	A	3057	2966	13.78
22	A	1693	1643	33.40
23	A	1441	1398	3.87
24	A	1319	1280	0.35
25	A	1287	1249	4.31
26	A	1163	1128	3.47
27	A	1018	988	16.03
28	A	966	937	3.45
29	A	955	926	41.32
30	A	889	863	8.43
31	A	610	592	12.47
32	A	453	439	3.40
33	A	104	101	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.666
C2	0.000	1.253	-0.178
C3	0.000	-1.253	-0.178
C4	0.961	2.181	-0.177
C5	-0.961	-2.181	-0.177
H6	-0.888	-0.008	1.318
H7	0.888	0.008	1.318
H8	-0.862	1.376	-0.841
H9	0.862	-1.376	-0.841
H10	0.903	3.063	-0.816
H11	-0.903	-3.063	-0.816
H12	1.840	2.095	0.466
H13	-1.840	-2.095	0.466

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5102	1.5102	2.5285	2.5285	1.1022	1.1022	2.2153	2.2153	3.5207	3.5207	2.7954	2.7954
C2	1.5102		2.5052	1.3366	3.5660	2.1487	2.1391	1.0947	2.8445	2.1217	4.4553	2.1236	3.8738
C3	1.5102	2.5052		3.5660	1.3366	2.1391	2.1487	2.8445	1.0947	4.4553	2.1217	3.8738	2.1236
C4	2.5285	1.3366	3.5660		4.7677	3.2328	2.6390	2.1009	3.6200	1.0905	5.6028	1.0924	5.1525
C5	2.5285	3.5660	1.3366	4.7677		2.6390	3.2328	3.6200	2.1009	5.6028	1.0905	5.1525	1.0924
H6	1.1022	2.1487	2.1391	3.2328	2.6390		1.7768	2.5653	3.0981	4.1471	3.7268	3.5487	2.4468
H7	1.1022	2.1391	2.1487	2.6390	3.2328	1.7768		3.0981	2.5653	3.7268	4.1471	2.4468	3.5487
H8	2.2153	1.0947	2.8445	2.1009	3.6200	2.5653	3.0981		3.2465	2.4421	4.4392	3.0865	3.8357
H9	2.2153	2.8445	1.0947	3.6200	2.1009	3.0981	2.5653	3.2465		4.4392	2.4421	3.8357	3.0865
H10	3.5207	2.1217	4.4553	1.0905	5.6028	4.1471	3.7268	2.4421	4.4392		6.3873	1.8596	5.9814
H11	3.5207	4.4553	2.1217	5.6028	1.0905	3.7268	4.1471	4.4392	2.4421	6.3873		5.9814	1.8596
H12	2.7954	2.1236	3.8738	1.0924	5.1525	3.5487	2.4468	3.0865	3.8357	1.8596	5.9814		5.5766
H13	2.7954	3.8738	2.1236	5.1525	1.0924	2.4468	3.5487	3.8357	3.0865	5.9814	1.8596	5.5766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.177	C1	C2	H8	115.595
C1	C3	C5	125.177	C1	C3	H9	115.595
C2	C1	C3	112.080	C2	C1	H6	109.680
C2	C1	H7	108.935	C2	C4	H10	121.567
C2	C4	H12	121.587	C3	C1	H6	108.935
C3	C1	H7	109.680	C3	C5	H11	121.567
C3	C5	H13	121.587	C4	C2	H8	119.224
C5	C3	H9	119.224	H6	C1	H7	107.419
H10	C4	H12	116.845	H11	C5	H13	116.845

All results from a given calculation for C₅H₈ (1,4-Pentadiene)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	1.063
2	C	1.162
3	C	1.162
4	C	0.491
5	C	0.491
6	H	-0.358
7	H	-0.358
8	H	-0.706
9	H	-0.706
10	H	-0.537
11	H	-0.537
12	H	-0.583
13	H	-0.583

	x	y	z
x	9.753	2.733	0.000
y	2.733	12.370	0.000
z	0.000	0.000	7.909

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H8 (1,4-Pentadiene)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈ (1,4-Pentadiene)